2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate

C14H19F3O7 — CID 167511621

IUPAC2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)CC1CC(OC(=O)C(=O)OCC)(C(F)(F)F)CCO1
InChIInChI=1S/C14H19F3O7/c1-3-21-10(18)7-9-8-13(5-6-23-9,14(15,16)17)24-12(20)11(19)22-4-2/h9H,3-8H2,1-2H3
InChIKeyHKFINBJNBQNWDV-UHFFFAOYSA-N
MW356.29 g/mol
LogP1.53
Rot. Bonds5

About 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate

2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate (PubChem CID 167511621) has the molecular formula C14H19F3O7 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate
PubChem CID167511621
Molecular FormulaC14H19F3O7
Molecular Weight356.29 g/mol
Exact Mass356.11
IUPAC Name2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)CC1CC(OC(=O)C(=O)OCC)(C(F)(F)F)CCO1
InChIInChI=1S/C14H19F3O7/c1-3-21-10(18)7-9-8-13(5-6-23-9,14(15,16)17)24-12(20)11(19)22-4-2/h9H,3-8H2,1-2H3
InChIKeyHKFINBJNBQNWDV-UHFFFAOYSA-N
XLogP1.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate (CID 167511621) is 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate is CCOC(=O)CC1CC(OC(=O)C(=O)OCC)(C(F)(F)F)CCO1.
What is the InChIKey of 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate?
The InChIKey is HKFINBJNBQNWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O7/c1-3-21-10(18)7-9-8-13(5-6-23-9,14(15,16)17)24-12(20)11(19)22-4-2/h9H,3-8H2,1-2H3.
What are the key properties of 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate?
2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate has a molecular weight of 356.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)oxan-4-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 167511621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).